6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C26H33FN8O4S — CID 138703488

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCN(C)S(=O)(=O)N1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1
InChIInChI=1S/C26H33FN8O4S/c1-26(2,37)24(27)16-30-25(36)20-15-29-22(23-6-5-19-11-17(13-28)14-31-35(19)23)12-21(20)32-18-7-9-34(10-8-18)40(38,39)33(3)4/h5-6,11-12,14-15,18,24,37H,7-10,16H2,1-4H3,(H,29,32)(H,30,36)/t24-/m1/s1
InChIKeyNCFQOYGNVRLHLC-XMMPIXPASA-N
MW572.67 g/mol
LogP1.79
Rot. Bonds9

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703488) has the molecular formula C26H33FN8O4S and a molecular weight of 572.67 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703488
Molecular FormulaC26H33FN8O4S
Molecular Weight572.67 g/mol
Exact Mass572.23
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCN(C)S(=O)(=O)N1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1
InChIInChI=1S/C26H33FN8O4S/c1-26(2,37)24(27)16-30-25(36)20-15-29-22(23-6-5-19-11-17(13-28)14-31-35(19)23)12-21(20)32-18-7-9-34(10-8-18)40(38,39)33(3)4/h5-6,11-12,14-15,18,24,37H,7-10,16H2,1-4H3,(H,29,32)(H,30,36)/t24-/m1/s1
InChIKeyNCFQOYGNVRLHLC-XMMPIXPASA-N
XLogP1.79
TPSA155.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703488) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CN(C)S(=O)(=O)N1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is NCFQOYGNVRLHLC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33FN8O4S/c1-26(2,37)24(27)16-30-25(36)20-15-29-22(23-6-5-19-11-17(13-28)14-31-35(19)23)12-21(20)32-18-7-9-34(10-8-18)40(38,39)33(3)4/h5-6,11-12,14-15,18,24,37H,7-10,16H2,1-4H3,(H,29,32)(H,30,36)/t24-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 572.67 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-(dimethylsulfamoyl)piperidin-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).